Summary

IMPPAT Phytochemical identifier: IMPHY001978

Phytochemical name: 28-Homoteasterone

Synonymous chemical names:
28-homoteasterone

External chemical identifiers:
CID:12017269, ZINC:ZINC000119292050

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Chemical structure information

SMILES:
CC[C@H]([C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)O)O)C(C)C

InChI:
InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1

InChIKey:
DYENWMUXSKPFLC-KBEVHYEMSA-N

DeepSMILES:
CC[C@H][C@H][C@@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C))O))O))CC)C

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCCC3CCC2C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C3CCCC3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids, Stigmastane steroids

NP-Likeness score: 2.395

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Chemical structure download